[gmx-users] asking for suggestings on conserved energy calcualtion in NVT when using V-rescale thermostat

执念 wadelv at foxmail.com
Mon Oct 13 03:42:48 CEST 2014

Dear peers,
   I'd like to ask for your help on the calculation of conserved quantity H-tilde ‍under V-rescale thermostate. As Mark suggested, the output of conserved En. in ener file is a overbid (http://permalink.gmane.org/gmane.science.biology.gromacs.user/63005). So, how can I get a real one? 
I have read the Bussi's ‍original paper (JCP,2007), and I also tried to check out the calcuation of conserved En. in the soruce codes (e.g. coupling.c, md.c, Is it necessary? ), but I still don't know how to solve it.
Any suggestions would be very precious for me.
Thank you in advance.

More information about the gromacs.org_gmx-users mailing list